A1AXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | S1 | doub | 1.71Å | 1.67Å | |
| C2 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | sing | 1.56Å | 1.52Å | |
| C5 | C6 | sing | 1.56Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.54Å | |
| C7 | C8 | sing | 1.56Å | 1.53Å | |
| C8 | C9 | sing | 1.57Å | 1.52Å | |
| C3 | C8 | sing | 1.56Å | 1.55Å | |
| C5 | C9 | sing | 1.57Å | 1.52Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 124.2° | 120.0° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C1 | N1 | H4 | 117.9° | 120.1° |
| N1 | C2 | S1 | 121.4° | 120.0° |
| N1 | C2 | N2 | 117.0° | 120.0° |
| C2 | N1 | H4 | 117.9° | 120.0° |
| S1 | C2 | N2 | 121.6° | 120.0° |
| C2 | N2 | C3 | 123.4° | 120.0° |
| C2 | N2 | H5 | 118.3° | 119.9° |
| N2 | C3 | C4 | 116.8° | 110.4° |
| N2 | C3 | C8 | 114.2° | 110.4° |
| N2 | C3 | H6 | 108.4° | 110.5° |
| C3 | N2 | H5 | 118.3° | 120.0° |
| C3 | C4 | C5 | 103.5° | 104.6° |
| C4 | C3 | C8 | 102.3° | 104.6° |
| C3 | C4 | H8 | 111.0° | 110.4° |
| C3 | C4 | H7 | 110.9° | 110.5° |
| C4 | C3 | H6 | 107.2° | 110.4° |
| C4 | C5 | C6 | 108.4° | 104.5° |
| C4 | C5 | C9 | 101.0° | 100.6° |
| C4 | C5 | H9 | 114.7° | 116.5° |
| C5 | C4 | H8 | 110.9° | 110.4° |
| C5 | C4 | H7 | 111.0° | 110.4° |
| C5 | C6 | C7 | 103.8° | 104.6° |
| C6 | C5 | C9 | 101.9° | 100.6° |
| C6 | C5 | H9 | 114.6° | 115.9° |
| C5 | C6 | H11 | 110.9° | 110.4° |
| C5 | C6 | H10 | 110.9° | 110.4° |
| C6 | C7 | C8 | 102.5° | 104.7° |
| C7 | C6 | H11 | 110.9° | 110.4° |
| C7 | C6 | H10 | 110.9° | 110.4° |
| C6 | C7 | H13 | 111.2° | 110.4° |
| C6 | C7 | H12 | 111.2° | 110.4° |
| C7 | C8 | C9 | 101.3° | 100.7° |
| C7 | C8 | C3 | 109.8° | 104.5° |
| C8 | C7 | H13 | 111.2° | 110.4° |
| C8 | C7 | H12 | 111.2° | 110.4° |
| C7 | C8 | H14 | 114.4° | 115.9° |
| C9 | C8 | C3 | 101.1° | 100.7° |
| C8 | C9 | C5 | 94.5° | 96.1° |
| C9 | C8 | H14 | 114.6° | 116.9° |
| C8 | C9 | H16 | 113.1° | 112.0° |
| C8 | C9 | H15 | 113.1° | 112.1° |
| C8 | C3 | H6 | 107.3° | 110.4° |
| C3 | C8 | H14 | 114.2° | 115.9° |
| C9 | C5 | H9 | 114.7° | 116.3° |
| C5 | C9 | H16 | 113.1° | 112.0° |
| C5 | C9 | H15 | 113.1° | 112.0° |
| H11 | C6 | H10 | 109.5° | 110.5° |
| H8 | C4 | H7 | 109.5° | 110.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H13 | C7 | H12 | 109.4° | 110.4° |
| H16 | C9 | H15 | 109.5° | 111.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 180.0° |
| C1 | N1 | C2 | S1 | 0.3° | 0.0° |
| C1 | N1 | C2 | N2 | 178.4° | 180.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C2 | S1 | N2 | 178.6° | 180.0° |
| N1 | C2 | N2 | C3 | 1.8° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 179.9° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 60.0° |
| N1 | C2 | N2 | H5 | 178.2° | 0.1° |
| S1 | C2 | N2 | C3 | 176.9° | 0.0° |
| S1 | C2 | N1 | H4 | 179.7° | 180.0° |
| S1 | C2 | N2 | H5 | 3.2° | 180.0° |
| C2 | N2 | C3 | H5 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 67.4° | 156.7° |
| C2 | N2 | C3 | C8 | 173.3° | 88.1° |
| C2 | N2 | C3 | H6 | 53.7° | 34.3° |
| N2 | C2 | N1 | H4 | 1.6° | 0.1° |
| N2 | C3 | C4 | C8 | 125.5° | 118.8° |
| N2 | C3 | C4 | H6 | 121.8° | 122.4° |
| N2 | C3 | C4 | C5 | 124.5° | 118.8° |
| N2 | C3 | C8 | C7 | 55.5° | 48.5° |
| N2 | C3 | C8 | C9 | 162.0° | 152.6° |
| N2 | C3 | C8 | H6 | 120.2° | 122.4° |
| N2 | C3 | C4 | H8 | 5.5° | 122.5° |
| N2 | C3 | C4 | H7 | 116.5° | 0.0° |
| N2 | C3 | C8 | H14 | 74.5° | 80.3° |
| C3 | C4 | C5 | H8 | 119.0° | 118.7° |
| C3 | C4 | C5 | H7 | 119.0° | 118.9° |
| C3 | C4 | C5 | C6 | 70.1° | 70.3° |
| C4 | C3 | C8 | C7 | 71.7° | 70.3° |
| C4 | C3 | C8 | C9 | 34.8° | 33.8° |
| C4 | C3 | C8 | H6 | 112.6° | 118.8° |
| C3 | C4 | C5 | C9 | 36.5° | 33.7° |
| C3 | C4 | C5 | H9 | 160.4° | 160.4° |
| C3 | C4 | H8 | H7 | 122.8° | 122.5° |
| C4 | C3 | C8 | H14 | 158.3° | 160.9° |
| C4 | C3 | N2 | H5 | 112.6° | 23.4° |
| C4 | C5 | C6 | C9 | 106.0° | 104.0° |
| C4 | C5 | C6 | H9 | 129.5° | 129.6° |
| C4 | C5 | C6 | C7 | 73.5° | 70.3° |
| C4 | C5 | C9 | C8 | 57.2° | 53.6° |
| C5 | C4 | C3 | C8 | 1.1° | 0.0° |
| C4 | C5 | C9 | H9 | 123.9° | 126.8° |
| C4 | C5 | C6 | H11 | 45.6° | 48.5° |
| C4 | C5 | C6 | H10 | 167.4° | 170.9° |
| C5 | C4 | H8 | H7 | 122.8° | 122.3° |
| C5 | C4 | C3 | H6 | 113.8° | 118.8° |
| C4 | C5 | C9 | H16 | 60.2° | 170.3° |
| C4 | C5 | C9 | H15 | 174.7° | 63.2° |
| C5 | C6 | C7 | H11 | 119.1° | 118.8° |
| C5 | C6 | C7 | H10 | 119.1° | 118.7° |
| C5 | C6 | C7 | C8 | 3.1° | 0.0° |
| C6 | C5 | C9 | C8 | 54.5° | 53.5° |
| C6 | C5 | C9 | H9 | 124.4° | 126.1° |
| C5 | C6 | H11 | H10 | 122.6° | 122.3° |
| C6 | C5 | C4 | H8 | 48.9° | 171.0° |
| C6 | C5 | C4 | H7 | 170.9° | 48.6° |
| C5 | C6 | C7 | H13 | 122.0° | 118.8° |
| C5 | C6 | C7 | H12 | 115.8° | 118.8° |
| C6 | C5 | C9 | H16 | 171.9° | 63.2° |
| C6 | C5 | C9 | H15 | 63.0° | 170.3° |
| C6 | C7 | C8 | H13 | 118.9° | 118.8° |
| C6 | C7 | C8 | H12 | 118.9° | 118.8° |
| C6 | C7 | C8 | C9 | 37.6° | 33.8° |
| C6 | C7 | C8 | C3 | 68.7° | 70.3° |
| C7 | C6 | C5 | C9 | 32.5° | 33.8° |
| C7 | C6 | C5 | H9 | 156.9° | 160.1° |
| C7 | C6 | H11 | H10 | 122.6° | 122.5° |
| C6 | C7 | H13 | H12 | 123.2° | 122.3° |
| C6 | C7 | C8 | H14 | 161.4° | 160.8° |
| C7 | C8 | C9 | C3 | 113.1° | 107.1° |
| C7 | C8 | C9 | H14 | 123.7° | 126.4° |
| C7 | C8 | C3 | H14 | 130.0° | 128.8° |
| C7 | C8 | C9 | C5 | 56.6° | 53.5° |
| C8 | C7 | C6 | H11 | 116.0° | 118.8° |
| C8 | C7 | C6 | H10 | 122.2° | 118.7° |
| C7 | C8 | C3 | H6 | 175.7° | 170.9° |
| C8 | C7 | H13 | H12 | 123.2° | 122.4° |
| C7 | C8 | C9 | H16 | 174.1° | 63.2° |
| C7 | C8 | C9 | H15 | 60.8° | 170.3° |
| C9 | C8 | C3 | H14 | 123.6° | 127.1° |
| C8 | C9 | C5 | H16 | 117.5° | 116.7° |
| C8 | C9 | C5 | H15 | 117.4° | 116.8° |
| C8 | C9 | C5 | H9 | 178.9° | 179.6° |
| C9 | C8 | C3 | H6 | 77.9° | 85.0° |
| C9 | C8 | C7 | H13 | 156.5° | 152.6° |
| C9 | C8 | C7 | H12 | 81.2° | 85.0° |
| C8 | C9 | H16 | H15 | 127.0° | 126.7° |
| C3 | C8 | C9 | C5 | 56.4° | 53.6° |
| C8 | C3 | C4 | H8 | 120.1° | 118.7° |
| C8 | C3 | C4 | H7 | 118.0° | 118.8° |
| C3 | C8 | C7 | H13 | 50.2° | 48.5° |
| C3 | C8 | C7 | H12 | 172.4° | 170.9° |
| C3 | C8 | C9 | H16 | 61.0° | 170.3° |
| C3 | C8 | C9 | H15 | 173.9° | 63.2° |
| C8 | C3 | N2 | H5 | 6.7° | 91.8° |
| C9 | C5 | C6 | H11 | 151.6° | 152.5° |
| C9 | C5 | C6 | H10 | 86.6° | 85.0° |
| C9 | C5 | C4 | H8 | 155.6° | 85.0° |
| C9 | C5 | C4 | H7 | 82.5° | 152.7° |
| C5 | C9 | C8 | H14 | 179.7° | 180.0° |
| C5 | C9 | H16 | H15 | 127.0° | 126.6° |
| H9 | C5 | C6 | H11 | 84.0° | 81.1° |
| H9 | C5 | C6 | H10 | 37.9° | 41.3° |
| H9 | C5 | C4 | H8 | 80.6° | 41.7° |
| H9 | C5 | C4 | H7 | 41.4° | 80.7° |
| H9 | C5 | C9 | H16 | 63.7° | 62.9° |
| H9 | C5 | C9 | H15 | 61.4° | 63.6° |
| H11 | C6 | C7 | H13 | 2.9° | 0.1° |
| H11 | C6 | C7 | H12 | 125.1° | 122.4° |
| H10 | C6 | C7 | H13 | 118.9° | 122.4° |
| H10 | C6 | C7 | H12 | 3.3° | 0.1° |
| H8 | C4 | C3 | H6 | 127.2° | 0.0° |
| H7 | C4 | C3 | H6 | 5.3° | 122.4° |
| H6 | C3 | C8 | H14 | 45.7° | 42.1° |
| H6 | C3 | N2 | H5 | 126.3° | 145.8° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H3 | C1 | N1 | H4 | 0.0° | 0.0° |
| H2 | C1 | N1 | H4 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 120.0° | 120.0° |
| H13 | C7 | C8 | H14 | 79.7° | 80.3° |
| H12 | C7 | C8 | H14 | 42.5° | 42.1° |
| H14 | C8 | C9 | H16 | 62.3° | 63.2° |
| H14 | C8 | C9 | H15 | 62.8° | 63.3° |
